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Information card for entry 2243725
Preview
| Coordinates | 2243725.cif |
|---|---|
| Structure factors | 2243725.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(7-Acetyl-4-cyano-6-hydroxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-<i>N</i>-phenylacetamide |
|---|---|
| Formula | C28 H27 N3 O3 S |
| Calculated formula | C28 H27 N3 O3 S |
| SMILES | S(c1nc(c2[C@H]([C@@H]([C@](O)(Cc2c1C#N)C)C(=O)C)c1ccccc1)C)CC(=O)Nc1ccccc1.S(c1nc(c2[C@@H]([C@H]([C@@](O)(Cc2c1C#N)C)C(=O)C)c1ccccc1)C)CC(=O)Nc1ccccc1 |
| Title of publication | Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hydroxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-<i>N</i>-phenylacetamide |
| Authors of publication | Al-Taifi, Elham A.; Maraei, Islam S.; Bakhite, Etify A.; Demirtas, Güneş; Mague, Joel. T.; Mohamed, Shaaban K.; Ramli, Youssef |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 121 - 125 |
| a | 12.0487 ± 0.0004 Å |
| b | 13.9821 ± 0.0005 Å |
| c | 15.0239 ± 0.0005 Å |
| α | 90° |
| β | 106.606 ± 0.001° |
| γ | 90° |
| Cell volume | 2425.46 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243725.cif 2243725.hkl |
| 261000 | 2021-01-16 | cif/ hkl/ Adding structures of 2243725 via cif-deposit CGI script. |
2243725.cif 2243725.hkl |
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